2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene

C27H33F5O — CID 19702464

IUPAC2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene
SMILESCC(C)CCCC1CCC(CCc2ccc(-c3ccc(OC(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H33F5O/c1-18(2)4-3-5-19-6-8-20(9-7-19)10-11-21-12-14-23(24(28)16-21)22-13-15-26(25(29)17-22)33-27(30,31)32/h12-20H,3-11H2,1-2H3
InChIKeyOPCWPTWVEUQSBJ-UHFFFAOYSA-N
MW468.55 g/mol
LogP9.10
Rot. Bonds9

About 2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene

2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene (PubChem CID 19702464) has the molecular formula C27H33F5O and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene
PubChem CID19702464
Molecular FormulaC27H33F5O
Molecular Weight468.55 g/mol
Exact Mass468.25
IUPAC Name2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene
SMILESCC(C)CCCC1CCC(CCc2ccc(-c3ccc(OC(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H33F5O/c1-18(2)4-3-5-19-6-8-20(9-7-19)10-11-21-12-14-23(24(28)16-21)22-13-15-26(25(29)17-22)33-27(30,31)32/h12-20H,3-11H2,1-2H3
InChIKeyOPCWPTWVEUQSBJ-UHFFFAOYSA-N
XLogP9.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19702564
1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene
CID 154527366
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383221
2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene
CID 154527598
2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[4-(4-propylphenyl)phenyl]benzene
CID 118474676
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene
CID 139871903
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139870919
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383102
4-[[4-(4-butylcyclohexyl)phenyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 139748632
2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-1-[4-(trifluoromethyl)phenyl]benzene
CID 54061362
5-[4-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene
CID 59330126
2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118858776

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene?
The IUPAC name of 2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene (CID 19702464) is 2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene.
What is the SMILES notation for 2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene?
The canonical SMILES for 2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene is CC(C)CCCC1CCC(CCc2ccc(-c3ccc(OC(F)(F)F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene?
The InChIKey is OPCWPTWVEUQSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F5O/c1-18(2)4-3-5-19-6-8-20(9-7-19)10-11-21-12-14-23(24(28)16-21)22-13-15-26(25(29)17-22)33-27(30,31)32/h12-20H,3-11H2,1-2H3.
What are the key properties of 2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene?
2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene has a molecular weight of 468.55 g/mol, XLogP of 9.10, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[2-[4-(4-methylpentyl)cyclohexyl]ethyl]benzene is sourced from PubChem (CID 19702464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).